• Formula : TlBS2
  • Space Group : R-3m (166)
    Centrosymmetric : True
    Dimensionality : 2D
  • Structure parameters
    a = 9.891
    b = 9.891
    c = 17.412
    α = 90.0
    β = 90.0
    γ = 120.0
  • Number of atoms per primitive cell = 24
    Total number of electrons per primitive cell = 168
  • Band gap = 0.0 eV
    Direct Gap = 0.038 eV
    Metallicity = 1.000
    Topological Z2 indices ν = (1;011)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    Preparation and crystal structures of TlBS2 and SrB2S4. Four membered B2S2 rings in thioborates,
    European Journal of Solid State Inorganic Chemistry 29, 857 (1992)

Band structure with spin-orbit coupling